6-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 586553
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCC(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(CCNc1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C22H31N5O/c1-16(27-12-10-26(3)11-13-27)8-9-23-22-19-14-18-6-4-5-7-21(18)28-15-20(19)24-17(2)25-22/h4-7,16H,8-15H2,1-3H3,(H,23,24,25)
• InChIKey: GXCBANUWTCWKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: 6-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: 2-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.87545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23354785
• LogD (pH = 7.4): 1.5959942
• Log P: 2.8472774
• 摩尔折射率: 115.4402 cm^3
• 极化性: 43.48392 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.08
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5